Data and scripts for "Enabling Polaritonic Electronic Structure Theory for Psi4: The psi4-cbo Package"

Calculation scripts, computed data and plot scripts behind every figure and table of the article "Enabling Polaritonic Electronic Structure Theory for Psi4: The psi4-cbo Package" and its Supporting Information. The README maps each figure and table to its folder, script and data file and gives run commands, cost estimates, data conventions and the reproduction tolerances. All calculations use psi4-cbo with Psi4 1.10; the scripts were tested against psi4-cbo v1.1.1 (archived separately). Scripts are licensed GPL-3.0-only (as psi4-cbo); the data are licensed CC-BY-4.0.